460749
  -OEChem-05122423053D

 31 33  0     0  0  0  0  0  0999 V2000
   -6.6295    0.9143   -0.0231 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    2.6601    0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211   -0.4059   -0.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579   -2.0126    0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.1766   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    0.5692    0.0176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -1.7536    0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061   -1.2046   -0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234   -1.0290    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    0.3604    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    1.5421    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362   -0.5049    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517   -0.1580    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116   -0.1622   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -3.4251    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479    2.2354   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -1.1661   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    1.1806    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -0.8343   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    1.5125   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9583    0.5050   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -3.6858   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -4.0609    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -3.6601    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957    2.1147    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945    3.2295    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    2.1327   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434   -2.2186   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216    1.9964    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090   -1.6297   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    2.5602   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
460749

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.45
11 0.63
12 0.57
13 0.09
14 0.84
15 0.37
16 0.3
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.18
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.38
5 -0.42
6 -0.66
7 -0.49
8 -0.66
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 6 acceptor
1 8 donor
3 6 7 12 cation
6 13 17 18 19 20 21 rings
6 4 6 7 9 10 12 rings
6 5 8 9 10 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000707CD00000001

> <PUBCHEM_MMFF94_ENERGY>
54.106

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.64

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834113048692993962
10616163 171 18412263973811739935
10693767 8 17987238824699962958
10967382 1 18410856525301169706
11471102 20 18411135822718898847
12107183 9 17549265831359467929
12236239 1 17917991677008196133
12592029 89 18409449167740346130
12644460 14 18261674766243857507
12730499 353 18336273379336033123
12788726 201 17202769173130108129
13140716 1 18337385049689124514
138480 1 17906170650840678667
14341114 176 18408610270712568633
14528608 73 18412824707313428263
14790565 3 18409736187762721036
15196674 1 18410855498782880453
15442244 35 18052258384598935971
15536298 74 18342176665322415573
1601671 61 18409448046895858036
18681886 176 18343576369674102746
19784866 9 18412824664089559203
200 152 18131348614211929433
20157964 124 18410571744128166613
20645477 70 18200877275328903015
21267235 1 18411990130405838550
21709351 56 18411411830592599871
23227448 37 18342457101223398879
23402539 116 18273208725102973061
23402655 69 18271805752291801269
23557571 272 13470689213838245547
23558518 356 17540246979726629096
23559900 14 18411132541870345513
29717793 49 17704077269749289500
3004659 81 18261117340668060686
335352 9 18410856560478650966
350125 39 18409449197736571037
351380 180 18410854386724188265
3545911 37 18409168792791844205
4072396 5 18336816507983819442
4073 2 18040722514426639323
4214541 1 18410856568862837317
42630746 31 18341895160323352831
474 4 18409731768114116833
5104073 3 18409166644669848177
543358 83 18268996384308646579
59755656 215 18335985272708050511
6138700 20 18339084770797754494
633830 44 18342173379783412286
7364860 26 18339924805537826999
77779 3 18410856564293511469
8272917 22 18340771450981836415
9709674 26 18410017620021893155
9999458 23 18334577940932575214

> <PUBCHEM_SHAPE_MULTIPOLES>
397.4
11.92
2.68
0.59
9.38
1.02
0
-4.95
-0.16
-2.23
0.02
0.08
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.08

> <PUBCHEM_SHAPE_VOLUME>
217.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$